3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate

C51H91O6P — CID 174118284

IUPAC3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CC2(C1)O[C@H]1CC(CCCOP(=O)(O)OCCC)C[C@H]1O2
InChIInChI=1S/C51H91O6P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-50(40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)45-51(46-50)56-48-43-47(44-49(48)57-51)38-37-42-55-58(52,53)54-41-6-3/h13-16,19-22,47-49H,4-12,17-18,23-46H2,1-3H3,(H,52,53)/b15-13-,16-14-,21-19-,22-20-/t47?,48-,49+
InChIKeyOWYFZUSSLFAGSU-FVYAIUGZSA-N
MW831.26 g/mol
LogP16.39
Rot. Bonds38

About 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate

3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate (PubChem CID 174118284) has the molecular formula C51H91O6P and a molecular weight of 831.26 g/mol. Its IUPAC name is 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate.

Molecular Properties

Compound Name3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate
PubChem CID174118284
Molecular FormulaC51H91O6P
Molecular Weight831.26 g/mol
Exact Mass830.66
IUPAC Name3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CC2(C1)O[C@H]1CC(CCCOP(=O)(O)OCCC)C[C@H]1O2
InChIInChI=1S/C51H91O6P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-50(40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)45-51(46-50)56-48-43-47(44-49(48)57-51)38-37-42-55-58(52,53)54-41-6-3/h13-16,19-22,47-49H,4-12,17-18,23-46H2,1-3H3,(H,52,53)/b15-13-,16-14-,21-19-,22-20-/t47?,48-,49+
InChIKeyOWYFZUSSLFAGSU-FVYAIUGZSA-N
XLogP16.39
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.26
LogP ≤ 516.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate with MolForge

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Related Compounds

(3aR,6aR)-5-methyl-1',1'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-2,3'-cyclopentane]
CID 58069735
[(Z)-hexadec-9-enyl] dihydrogen phosphate
CID 122597985
methyl octadec-9-enyl hydrogen phosphate
CID 90872406
N-methyl-2,2-bis(octadeca-9,12-dienyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 123718462
decyl propyl hydrogen phosphate
CID 87587050
(3aS,5S,6R,7aS)-5,6-dimethyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 58069535
(3aS,6aS)-5-methyl-2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole
CID 58069863
2-bromoethyl [(E)-octadec-2-enyl] hydrogen phosphate
CID 14856206
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
[(Z)-docos-13-enyl] 3-(pentylamino)propyl hydrogen phosphate
CID 143491024
N,N-dimethyl-2-octadeca-9,12-dienyl-2-octadecyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-amine
CID 75152529
dihydroxy-octadeca-9,12-dienoxy-sulfanylidene-λ5-phosphane
CID 76673105

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate?
The IUPAC name of 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate (CID 174118284) is 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate.
What is the SMILES notation for 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate?
The canonical SMILES for 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)CC2(C1)O[C@H]1CC(CCCOP(=O)(O)OCCC)C[C@H]1O2.
What is the InChIKey of 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate?
The InChIKey is OWYFZUSSLFAGSU-FVYAIUGZSA-N. The full InChI is InChI=1S/C51H91O6P/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-50(40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2)45-51(46-50)56-48-43-47(44-49(48)57-51)38-37-42-55-58(52,53)54-41-6-3/h13-16,19-22,47-49H,4-12,17-18,23-46H2,1-3H3,(H,52,53)/b15-13-,16-14-,21-19-,22-20-/t47?,48-,49+.
What are the key properties of 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate?
3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate has a molecular weight of 831.26 g/mol, XLogP of 16.39, 38 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-3',3'-bis[(9Z,12Z)-octadeca-9,12-dienyl]spiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclobutane]-5-yl]propyl propyl hydrogen phosphate is sourced from PubChem (CID 174118284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).